Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Orbital projection tests #285

Draft
wants to merge 28 commits into
base: ROMFPMD
Choose a base branch
from
Draft

Orbital projection tests #285

wants to merge 28 commits into from

Commits on Jun 4, 2024

  1. Reenable testShortSighted test (#248)

    @jeanlucf22
    jeanlucf22 authored Jun 4, 2024
    Configuration menu
    Copy the full SHA
    9080ac2 View commit details
    Browse the repository at this point in the history

  2. Make new driver to check input (#247) 

    * clean up/reorganize main.cc
* use shared_ptr in class MGmol
    @jeanlucf22
    jeanlucf22 authored Jun 4, 2024
    Configuration menu
    Copy the full SHA
    f13236f View commit details
    Browse the repository at this point in the history

  3. Add possible periodic dimensions to xyz2in.py (#249) 

    * Add possible periodic dimensions to xyz2in.py
    @jeanlucf22
    jeanlucf22 authored Jun 4, 2024
    Configuration menu
    Copy the full SHA
    bad80d1 View commit details
    Browse the repository at this point in the history

  4. Remove unused/untested option extrapolateH (#250)

    @jeanlucf22
    jeanlucf22 authored Jun 4, 2024
    Configuration menu
    Copy the full SHA
    7aac379 View commit details
    Browse the repository at this point in the history

Commits on Jun 6, 2024

  1. Exit with failure if density off by more than 2% (#251) 

    * Exit with failure if density off by more than 2%
* adapt SiH4 test to catch that
* fix bug in DFTsolver that was leading to wrong density
    @jeanlucf22
    jeanlucf22 authored Jun 6, 2024
    Configuration menu
    Copy the full SHA
    bffc514 View commit details
    Browse the repository at this point in the history

  2. Example driver (#252) 

    * add example driver, showing use of MGmol as a force/energy computational engine

* clean up related functions in class Ions
    @jeanlucf22
    jeanlucf22 authored Jun 6, 2024
    Configuration menu
    Copy the full SHA
    de1be3b View commit details
    Browse the repository at this point in the history

Commits on Jun 14, 2024

  1. loadOrbitalsFromRestartFile -> loadRestartFile (#253)

    @dreamer2368
    dreamer2368 authored Jun 14, 2024
    Configuration menu
    Copy the full SHA
    13b8642 View commit details
    Browse the repository at this point in the history

Commits on Jul 20, 2024

  1. Add SG15 PBE potential for N (#258)

    @jeanlucf22
    jeanlucf22 authored Jul 20, 2024
    Configuration menu
    Copy the full SHA
    3eaf5a6 View commit details
    Browse the repository at this point in the history

Commits on Jul 22, 2024

  1. Update 2-pyridone example (#259)

    @jeanlucf22
    jeanlucf22 authored Jul 22, 2024
    Configuration menu
    Copy the full SHA
    bc897c6 View commit details
    Browse the repository at this point in the history

Commits on Jul 29, 2024

  1. Adjust verbosity in some functions (#260)

    @jeanlucf22
    jeanlucf22 authored Jul 29, 2024
    Configuration menu
    Copy the full SHA
    3c11121 View commit details
    Browse the repository at this point in the history

  2. Add new example: pinned H2O (#261)

    @jeanlucf22
    jeanlucf22 authored Jul 29, 2024
    Configuration menu
    Copy the full SHA
    35ba70f View commit details
    Browse the repository at this point in the history

Commits on Jul 30, 2024

  1. Print out eigenvalues out of MVP solver (#262) 

    Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date.
    @jeanlucf22
    jeanlucf22 authored Jul 30, 2024
    Configuration menu
    Copy the full SHA
    bde8506 View commit details
    Browse the repository at this point in the history

Commits on Jul 31, 2024

  1. Add Li2 example with local GTH potential (#263)

    @jeanlucf22
    jeanlucf22 authored Jul 31, 2024
    Configuration menu
    Copy the full SHA
    4bbb64e View commit details
    Browse the repository at this point in the history

  2. Fix LBFGS termination when converged (#264)

    @jeanlucf22
    jeanlucf22 authored Jul 31, 2024
    Configuration menu
    Copy the full SHA
    0ead573 View commit details
    Browse the repository at this point in the history

  3. Remove unused code to extrapolate rho (#265)

    @jeanlucf22
    jeanlucf22 authored Jul 31, 2024
    Configuration menu
    Copy the full SHA
    b7e75a2 View commit details
    Browse the repository at this point in the history

Commits on Aug 1, 2024

  1. Fix and test EnergyAndForces interface (#266) 

    * Atomic potentials were not updated when atomic positions were changed
* Added test to make sure energies and forces are the same after positions
  move by one mesh spacing
    @jeanlucf22
    jeanlucf22 authored Aug 1, 2024
    Configuration menu
    Copy the full SHA
    7bcd787 View commit details
    Browse the repository at this point in the history

Commits on Aug 8, 2024

  1. Add new functionality to compute energy and forces (#267) 

    * use specified initial conditions for wavefunctions
    @jeanlucf22
    jeanlucf22 authored Aug 8, 2024
    Configuration menu
    Copy the full SHA
    e0ad1a9 View commit details
    Browse the repository at this point in the history

Commits on Aug 12, 2024

  1. Add functionality to compute energy and forces (#270) 

    * use specified wavefunctions as solution, with unknown DM
    @jeanlucf22
    jeanlucf22 authored Aug 12, 2024
    Configuration menu
    Copy the full SHA
    8f03cb6 View commit details
    Browse the repository at this point in the history

Commits on Sep 19, 2024

  1. Add ONCV for Sulfur + example (#275)

    @jeanlucf22
    jeanlucf22 authored Sep 19, 2024
    Configuration menu
    Copy the full SHA
    b62a593 View commit details
    Browse the repository at this point in the history

Commits on Sep 22, 2024

  1. Merge branch 'release' into merge_release

    @siuwuncheung
    siuwuncheung committed Sep 22, 2024
    Configuration menu
    Copy the full SHA
    6a8a1d1 View commit details
    Browse the repository at this point in the history

  2. Fix CMakeList

    @siuwuncheung
    siuwuncheung committed Sep 22, 2024
    Configuration menu
    Copy the full SHA
    da33f94 View commit details
    Browse the repository at this point in the history

  3. Fix test

    @siuwuncheung
    siuwuncheung committed Sep 22, 2024
    Configuration menu
    Copy the full SHA
    f1d42a3 View commit details
    Browse the repository at this point in the history

Commits on Sep 23, 2024

  1. Bypass build error

    @siuwuncheung
    siuwuncheung committed Sep 23, 2024
    Configuration menu
    Copy the full SHA
    f0e2d22 View commit details
    Browse the repository at this point in the history

  2. Fix merge mistake

    @siuwuncheung
    siuwuncheung committed Sep 23, 2024
    Configuration menu
    Copy the full SHA
    a03c891 View commit details
    Browse the repository at this point in the history

Commits on Oct 12, 2024

  1. Add verification of orbital projection

    @siuwuncheung
    siuwuncheung committed Oct 12, 2024
    Configuration menu
    Copy the full SHA
    a747833 View commit details
    Browse the repository at this point in the history

Commits on Oct 16, 2024

  1. Make user defined options

    @siuwuncheung
    siuwuncheung committed Oct 16, 2024
    Configuration menu
    Copy the full SHA
    23db1ee View commit details
    Browse the repository at this point in the history

  2. Add scripts

    @siuwuncheung
    siuwuncheung committed Oct 16, 2024
    Configuration menu
    Copy the full SHA
    a27efba View commit details
    Browse the repository at this point in the history

Commits on Oct 18, 2024

  1. Merge branch 'ROMFPMD' into test_ROM_force

    @siuwuncheung
    siuwuncheung authored Oct 18, 2024
    Configuration menu
    Copy the full SHA
    f0319f5 View commit details
    Browse the repository at this point in the history